441314 -OEChem-10051719163D 31 31 0 1 0 0 0 0 0999 V2000 2.7022 -0.7143 0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 1.9814 1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 3.1484 -0.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -3.0105 -0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 -0.4130 1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -0.4497 -0.7570 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5210 -1.0183 -0.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3583 -0.2273 0.4769 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4229 1.2617 0.1209 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0344 1.8330 -0.1608 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7383 0.9613 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 -2.5176 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -0.6331 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -0.2020 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -0.9473 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -0.3510 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 1.4245 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 1.9423 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 1.4130 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 1.0033 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -3.0754 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -2.7102 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 -0.1077 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 -1.6891 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -1.6008 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 2.9220 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -0.7846 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 0.8613 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 3.4920 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 -2.9134 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8991 -0.1475 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > DB00491 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IBAQFPQHRJAVAV-ULAWRXDQSA-N/SDF?record_type=3d > OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO > InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1 > IBAQFPQHRJAVAV-ULAWRXDQSA-N > C8H17NO5 > 207.2243 > 207.110672659 > 6 > 31 > 0.7984175962843851 > 20.78313638530343 > 1 > 5 > 0 > 0 > (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol > -2.30 > -3.1927972576666668 > 0.47 > 0 > 1 > 1 > 1 > 14.021652065352493 > 12.901322324362273 > 7.597759811038377 > 104.39 > 48.16140000000001 > 3 > 1 > 6.10e+02 g/l > biotin > 0 $$$$